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DOE OSTI2020

Materials Data on Na2TePO11 by Materials Project

Na2PTeO11 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Na2PTeO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share edges with three equivalent TeO6 octahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three equivalent PO4 tetrahedra, and a faceface with one NaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Te atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Te atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7Te(PO4)12 by Materials Project

Li8Fe7Te(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the seventh Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–43°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one P, and one Te atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one P and one Te atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one P, and one Te atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one P, and one Te atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one P, and one Te atom. In the forty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeIO9 by Materials Project

KTeO9I crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.05 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–1.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Te, and one I atom. The O–I bond length is 2.37 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the eighth O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. I is bonded in a distorted see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6RhI3 by Materials Project

RhTe6I3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three RhTe6I3 ribbons oriented in the (0, 0, 1) direction. Rh3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Rh–Te bond lengths are 2.69 Å. Te is bonded in a distorted rectangular see-saw-like geometry to one Rh3+, two equivalent Te, and one I1- atom. Both Te–Te bond lengths are 2.94 Å. The Te–I bond length is 3.10 Å. I1- is bonded in a distorted L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6IrBr3 by Materials Project

IrTe6Br3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three IrTe6Br3 ribbons oriented in the (0, 0, 1) direction. Ir3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Ir–Te bond lengths are 2.69 Å. Te is bonded in a distorted rectangular see-saw-like geometry to one Ir3+, two equivalent Te, and one Br1- atom. Both Te–Te bond lengths are 2.92 Å. The Te–Br bond length is 2.94 Å. Br1- is bonded in an L-shaped geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TeMo6O35 by Materials Project

La2Te(Mo2O11)3O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one La2Te(Mo2O11)3 framework. In the La2Te(Mo2O11)3 framework, there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.36–2.76 Å. In the second La site, La is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–3.32 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.30 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.28 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.30 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.30 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.36 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one La and two Mo atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one La and two Mo atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a single-bond geometry to one La and one O atom. The O–O bond length is 2.06 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one La atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one La and two O atoms. There is one shorter (1.77 Å) and one longer (2.13 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.72 Å. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two O atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-sixth O site, O is bonded in a distorted water-like geometry to one La and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one La and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-third O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TePO10 by Materials Project

Cs2PTeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.68 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.44 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Te atom. In the fourth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the eighth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga6CuSb7(TeCl3)8 by Materials Project

CuGa6Sb7(TeCl3)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.16 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.29 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.23 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 3.05–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.20 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. There are a spread of Sb–Cl bond distances ranging from 3.25–3.38 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.95 Å. The Sb–Cl bond length is 3.25 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.87–4.07 Å. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.82–4.13 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.61–4.14 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A thermodynamic model of integrated liquid-to-liquid thermoelectric heat pump systems

Thermoelectric (TE) heat pumps (TEHPs) are advantageous for heating and cooling in various applications because of their modularity and simple design. A TEHP system includes the TE modules with p- and n-type materials bonded to substrates, plus heat exchangers, thermal interfaces to the heat exchangers, and heat transfer fluids. Although modeling an individual TE module has been extensively studied, limited studies have reported performance at the larger system-level. Furthermore, no prior study has addressed the impact of temperature-dependent TE material properties (e.g., electric resistivity, thermal conductivity, and Seebeck coefficient) on overall heat-pump-system-level performance. Here, this work presents a mathematical model for TEHP system performance based on Goldsmid's approach for TE material performance, “effective” TE material properties, Gnielinski's correlation for convective heat transfer, and thermal balance theory for a heat exchange network. This combined approach provides an accurate model of the liquid-to-liquid TEHP system. Three different approaches—one empirical, one based on the manufacturer's specifications, and one drawn from the literature—were then used to determine values for TE material properties. The first two methods treated properties as constants, while the last approach treated properties as surface-temperature-based functions. Finally, experimental TEHP data was used to validate the models, all with relative absolute deviations of approximately 10% when predicting heating capacity and 10%–25% when forecasting cooling capacity up to a 30 K surface temperature lift. The results demonstrated that, at the TEHP system level, the TE material properties could be treated as constants, avoiding solver iterations and reducing the performance uncertainty by up to 95%.

42 ENGINEERING↗
DOE OSTI2020

Ion irradiation of iron chalcogenide superconducting films

Iron-chalcogenide FeSe x Te 1-x (Fe(Se,Te)) superconductors have attracted a great deal of interests in both fundamental physics and potential applications. While Majorana zero-modes hosted by the Fe(Se,Te) superconductors hold great promise for topological quantum computing, low-anisotropy and very high upper critical fields make Fe(Se,Te) an excellent candidate for high magnetic field and energy applications. Recently, we demonstrated a route for creating structural defects by ion irradiation in the FST films, leading to strong flux pinning. Ion irradiation into Fe(Se,Te) films significantly improved the critical current density J c over a wide field range and for all orientations with respect to magnetic field. In particular, a robust enhancement of critical temperature T c and J c was realized simultaneously in the Fe(Se,Te) film irradiated with proton. Here, we provide a review of the ion irradiated Fe(Se,Te) films, including the film growth and characteristics before and after irradiations, design of irradiation process for different ion energy and species with irradiation simulations and experimental setups that are scalable for long length Fe(Se,Te) coated conductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Modeling the Functional Forms of Grid Disturbances

This report introduces a functional form that may be used to quantitatively predict the impacts of new grid tools and changing system qualities on the likelihoods, durations, and depths of various grid disturbances. Each disturbance scenario is modeled to have three component stages—avoidance, reactance and recovery, which together parametrically estimate one disturbance’s impacts. The modeled scenario is then placed and replicated within an analysis period to represent the likelihood or frequency of the scenario and its consequent impacts. Whereas analysts have struggled to define and apply metrics for grid resilience, the functional form introduced by this report shares units of measurement with accepted grid-status measures (e.g., numbers of customers currently experiencing a service outage). Furthermore, the integrated and averaged functional form over an analysis period provides a meaningful normalized performance metric (e.g., customer outage minutes per year) that is ultimately independent of the duration of the period of. The approach may be applied similarly regardless of the severity or frequency of the disturbances that are being analyzed. Because metrics can be chosen to be identical in both the hypothetical future and the actual historical past, the historical past eventually becomes the test of the future predictions, at least in a statistical sense. The authors originally developed this approach to facilitate analysis of the effects of transactive energy (TE) systems effects on electric power grid resilience. TE systems invite energy suppliers and consumers to actively collaborate toward the discovery of, and their responses to, the locational value of energy. The findings from this process are often embodied as energy prices, the dynamics of which indicate the locational value of energy and can further represent important grid service needs. While some academic papers claim to quantify the value of a specific TE system design toward grid resilience, the answer, in general, has been elusive. Not only do multiple and conflicting definitions of resilience and reliability exist, but countless TE systems are being invented. We conclude the following: (1) The ideal analysis should harmonize rather than differentiate resilience and reliability. Therefore, this report uses the more general term disturbance whenever the overloaded terms resilience and reliability can be avoided. (2) The effectiveness of TE systems must be mapped to underlying qualities of a TE system, thereby avoiding presumptions that every TE design offers similar advantages. The authors seek to evaluate the parametric effects of TE system qualities (e.g., spatial granularity, granularity of time steps, length of future prediction horizon) on avoiding, reacting to, and recovering from grid disturbances. Furthermore, any advantages (or disadvantages) must be fairly compared with the many alternative tools, systems, and strategies that might offer comparable benefits.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Experimental Investigation on Heating Performance of a Cold Climate Thermoelectric-Assisted Heat Pump

To accelerate the electrification of air source heat pumps (ASHPs) in cold climates across the United States, various initiatives have been launched to enhance the effectiveness of ASHPs. One avenue of research involves incorporating thermoelectric (TE) technology into vapor compression refrigeration cycles. This study aims to assess the heating performance of a cold climate ASHP by employing TE modules as a liquid line subcooler. The tested system is a nominal 4.5-ton split heat pump utilizing R410A, equipped with a scroll compressor and an accumulator. An electronic expansion valve was employed for both cooling and heating modes. Two configurations of TE sub-coolers, one utilizing 2 TE bundles and the other 4 TE bundles, were integrated into the liquid line of the tested system. The heating performance of these configurations was evaluated. The results revealed that activating the TE subcooler led to a notable increase in total heat capacity, reaching 1318 W at -15.0 °C and 1164 W at -19.0 °C. The corresponding TE coefficients of performance (COPs) were 1.76 and 1.63, respectively. The activation of the TE sub-cooler resulted in a slight reduction in the overall system COP, with a decrease ranging from -2.6% to -4.2% for these two temperatures. The system COPs were measured at 2.10 and 1.86 for -15.0 °C and -19.0 °C, respectively. This prototype demonstrated a significant augmentation in heating capacity with a minimal sacrifice in COP.

Hu, Yifeng↗
DOE OSTI2020

Materials Data on Zr3Te by Materials Project

Zr3Te crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.05 Å) Zr–Te bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Te atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.12 Å. In the third Zr site, Zr is bonded to four equivalent Te atoms to form a mixture of distorted corner and edge-sharing ZrTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.93–2.98 Å. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(FeTe)2 by Materials Project

Y5(FeTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Fe and four equivalent Te atoms. There are one shorter (2.82 Å) and two longer (2.94 Å) Y–Fe bond lengths. There are two shorter (3.31 Å) and two longer (3.35 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Fe and three equivalent Te atoms. There are one shorter (2.91 Å) and two longer (2.93 Å) Y–Fe bond lengths. There are one shorter (3.19 Å) and two longer (3.20 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to two Fe and two equivalent Te atoms. There are one shorter (2.99 Å) and one longer (3.44 Å) Y–Fe bond lengths. Both Y–Te bond lengths are 3.22 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.29 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGeTe2 by Materials Project

LiGeTe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–Te bond distances ranging from 2.95–3.43 Å. In the second Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–Te bond distances ranging from 2.98–3.15 Å. In the third Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Te bond distances ranging from 3.05–3.25 Å. In the fourth Li1+ site, Li1+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–Te bond distances ranging from 3.04–3.11 Å. There are three inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.56–2.68 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.56 Å) and two longer (2.65 Å) Ge–Te bond lengths. In the third Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Ge–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Li1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeLi4Ge square pyramids. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Li1+ and two Ge3+ atoms. In the third Te2- site, Te2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded to four Li1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeLi4Ge square pyramids. In the fifth Te2- site, Te2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Ge3+ atoms. In the sixth Te2- site, Te2- is bonded to four Li1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing TeLi4Ge square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5InTe4 by Materials Project

Na5InTe4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 tetrahedra that share corners with three NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and edges with two NaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Na–Te bond distances ranging from 3.09–3.39 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with eight NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe4 tetrahedra, edges with two equivalent InTe4 tetrahedra, and edges with two equivalent NaTe4 trigonal pyramids. There are a spread of Na–Te bond distances ranging from 3.31–3.49 Å. In the third Na1+ site, Na1+ is bonded to four Te2- atoms to form NaTe4 tetrahedra that share corners with four NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, an edgeedge with one NaTe6 octahedra, an edgeedge with one NaTe4 tetrahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Na–Te bond distances ranging from 3.07–3.21 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.14–3.51 Å. In the fifth Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 trigonal pyramids that share corners with three NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Na–Te bond distances ranging from 3.11–3.30 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent InTe4 tetrahedra, and edges with four NaTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.33–3.60 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, edges with two NaTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of In–Te bond distances ranging from 2.80–2.86 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu7Te by Materials Project

Lu7Te crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted single-bond geometry to four equivalent Lu and one Te atom. There are two shorter (3.35 Å) and two longer (3.41 Å) Lu–Lu bond lengths. The Lu–Te bond length is 3.23 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Lu and two equivalent Te atoms. There are one shorter (3.43 Å) and two longer (3.47 Å) Lu–Lu bond lengths. Both Lu–Te bond lengths are 3.11 Å. In the third Lu site, Lu is bonded to twelve Lu atoms to form a mixture of distorted corner, edge, and face-sharing LuLu12 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.27–3.74 Å. In the fourth Lu site, Lu is bonded in a 2-coordinate geometry to three equivalent Te atoms. There are two shorter (3.20 Å) and one longer (3.54 Å) Lu–Te bond lengths. Te is bonded in a 9-coordinate geometry to nine Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTe4H12C4N by Materials Project

CuTe4N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and one CuTe4 sheet oriented in the (1, 0, 0) direction. In the CuTe4 sheet, Cu1+ is bonded to four Te2- atoms to form edge-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted single-bond geometry to one Cu1+ and one Te2- atom. The Te–Te bond length is 3.43 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one Te2- atom. The Te–Te bond length is 2.83 Å. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are one shorter (2.90 Å) and one longer (3.45 Å) Te–Te bond lengths. In the fourth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Cu1+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗